Comment on "Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces". The heptet states for related molecules.

DOI: 10.14469/hpc/6599 Metadata

Created: 2020-01-02 08:50

Last modified: 2020-01-04 09:44

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Members

DOIDescription
10.14469/hpc/6598 NN(2+) 7Σu excited state, CCSD(T)/Def2-TZVPP, stretch 933 cm-1.
10.14469/hpc/6601 CN(1+) 7Σ state, CCSD(T)/Def2-TZVPP, stretch = 759 cm-1.
10.14469/hpc/6600 CC 7Σu excited state, CCSD(T)/Def2-TZVPP, stretch 1054 cm-1.
10.14469/hpc/6602 BN 7Σ state, CCSD(T)/Def2-TZVPP, stretch 48 cm-1.
10.14469/hpc/6603 CB(1-) 7Σ state, CCSD(T)/Def2-TZVPP, stretch = 699 cm-1.
10.14469/hpc/6604 BeO 7Σ CCSD(T)/Def2-TZVPP stretch 363 cm-1.
10.14469/hpc/6606 BO(1+), 7Σ, CCSD(T)/Def2-TZVPP.
10.14469/hpc/6607 LiF 7Σ, CCSD(T)/Def2-TZVPP
10.14469/hpc/6609 CC 7Σu excited state, CCSD(T)/Def2-QZVPP, stretch 1063 cm-1
10.14469/hpc/6611 NN 7Σu excited state, CCSD(T)/Def2-TZVPP, stretch 21 cm-1.
10.14469/hpc/6615 BB(2-) 7Σu state, CCSF(T)/Def2-TZVPP, stretch = 638 cm-1
10.14469/hpc/6616 BeC(2-) 7Σ, CCSD(T)/Def2-TZVPP, stretch = 182 cm-1
10.14469/hpc/6618 CN(-) 7Σ state, CCSD(T)/Def2-TZVPP, stretch = 50 cm-1
10.14469/hpc/6631 BeO 7Σ CCSD(T)/Def2-QZVPP stretch 348 cm-1.

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/6605 Blog: Comment on “Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces”: The 7Σ heptet excited states for related molecules.
References 10.26434/chemrxiv.11446224.v1 Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

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